N-[(3S)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide

C12H17FN4O3S — CID 134689316

IUPACN-[(3S)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CN(c2ncc(F)cn2)C2CCCOC21
InChIInChI=1S/C12H17FN4O3S/c1-21(18,19)16-9-7-17(10-3-2-4-20-11(9)10)12-14-5-8(13)6-15-12/h5-6,9-11,16H,2-4,7H2,1H3/t9-,10?,11?/m0/s1
InChIKeyJRAFXESXFGJSIZ-WHXUTIOJSA-N
MW316.36 g/mol
LogP-0.10
Rot. Bonds3

About N-[(3S)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide

N-[(3S)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide (PubChem CID 134689316) has the molecular formula C12H17FN4O3S and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[(3S)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
PubChem CID134689316
Molecular FormulaC12H17FN4O3S
Molecular Weight316.36 g/mol
Exact Mass316.10
IUPAC NameN-[(3S)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CN(c2ncc(F)cn2)C2CCCOC21
InChIInChI=1S/C12H17FN4O3S/c1-21(18,19)16-9-7-17(10-3-2-4-20-11(9)10)12-14-5-8(13)6-15-12/h5-6,9-11,16H,2-4,7H2,1H3/t9-,10?,11?/m0/s1
InChIKeyJRAFXESXFGJSIZ-WHXUTIOJSA-N
XLogP-0.10
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide with MolForge

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Related Compounds

N-[[(3S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 97459971
(4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
CID 124801039
2-[[(7R,8aR)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine
CID 125184210
[2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate
CID 21706380
(7R,8aS)-7-methanesulfonyloxy-2-(5-fluoropyrimidin-2-yl)-1,2,3,4,6,7,8,8a-octahydro-pyrrolo[1,2-a]pyrazine
CID 86752023
[(7R)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate
CID 88327770
2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-N,N-dimethyl-3-(methylsulfanylamino)pyrrolidine-1-carboxamide
CID 137477303
(2S,3R)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide
CID 146620306
(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide
CID 146620308
2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide
CID 146620310
N-[(2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-yl]methanesulfonamide
CID 169024462
2-[[(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
CID 97364824

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide (CID 134689316) is N-[(3S)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CN(c2ncc(F)cn2)C2CCCOC21.
What is the InChIKey of N-[(3S)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide?
The InChIKey is JRAFXESXFGJSIZ-WHXUTIOJSA-N. The full InChI is InChI=1S/C12H17FN4O3S/c1-21(18,19)16-9-7-17(10-3-2-4-20-11(9)10)12-14-5-8(13)6-15-12/h5-6,9-11,16H,2-4,7H2,1H3/t9-,10?,11?/m0/s1.
What are the key properties of N-[(3S)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide?
N-[(3S)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide has a molecular weight of 316.36 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide is sourced from PubChem (CID 134689316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).